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NCID-ZINC05085641

 MMsINC code: MMs02438979
Type: Ionized
Formula: C12H13N4O4S-
SMILES:   S=C(N)c1c2c(ncnc2)n(c1)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C12H13N4O4S/c13-10(21)6-2-16(11-5(6)1-14-4-15-11)12-9(19)8(18)7(3-17)20-12/h1-2,4,7-9,12,17-18H,3H2,(H2,13,21)/q-1/t7-,8+,9+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.326 g/mol  logS: -2.65033  SlogP: -0.7893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140256  Sterimol/B1: 3.80182  Sterimol/B2: 4.48553  Sterimol/B3: 4.79312
  Sterimol/B4: 6.56927  Sterimol/L: 13.3953 
 
 Surface and Volume Properties
  Accessible surface: 497.199  Positive charged surface: 298.677  Negative charged surface: 192.902  Volume: 258.375
  Hydrophobic surface: 187.891  Hydrophilic surface: 309.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02438978
NCID-ZINC05085641